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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
24I 24I '(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPH' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24I
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
24I I I I 0.000 0.000 0.000 0.000
24I C1 C CR6 0.000 -2.016 0.197 -0.532
24I C3 C CR16 0.000 -2.675 -0.854 -1.143
24I H3 H H 0.000 -2.150 -1.779 -1.347
24I C5 C CR16 0.000 -4.006 -0.723 -1.494
24I H5 H H 0.000 -4.523 -1.546 -1.974
24I C2 C CR16 0.000 -2.689 1.377 -0.270
24I H2 H H 0.000 -2.174 2.198 0.213
24I C4 C CR16 0.000 -4.018 1.508 -0.626
24I HA H H 0.000 -4.542 2.435 -0.430
24I C8 C CR6 0.000 -4.678 0.457 -1.233
24I C6 C CH2 0.000 -6.129 0.597 -1.617
24I H6C1 H H 0.000 -6.334 -0.017 -2.496
24I H6C2 H H 0.000 -6.345 1.643 -1.847
24I P1 P P 0.000 -7.179 0.049 -0.231
24I O1 O O 0.000 -6.816 0.800 0.991
24I O2 O OH1 0.000 -6.957 -1.525 0.020
24I H20 H H 0.000 -7.150 -2.159 -0.684
24I C7 C CH2 0.000 -8.930 0.358 -0.636
24I H7C1 H H 0.000 -9.222 -0.263 -1.485
24I H7C2 H H 0.000 -9.063 1.411 -0.894
24I C10 C CH1 0.000 -9.801 0.014 0.573
24I H10 H H 0.000 -9.346 0.430 1.483
24I C9 C C 0.000 -9.909 -1.483 0.705
24I O3 O OC -0.500 -11.030 -2.036 0.650
24I O4 O OC -0.500 -8.879 -2.173 0.869
24I C12 C CH2 0.000 -11.197 0.612 0.382
24I H121 H H 0.000 -11.683 0.136 -0.471
24I H122 H H 0.000 -11.110 1.685 0.198
24I C13 C CH2 0.000 -12.030 0.376 1.644
24I H131 H H 0.000 -11.542 0.853 2.496
24I H132 H H 0.000 -12.114 -0.697 1.828
24I C14 C C 0.000 -13.404 0.964 1.456
24I O5 O OC -0.500 -13.699 1.536 0.383
24I O6 O OC -0.500 -14.251 0.881 2.373
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
24I I n/a C1 START
24I C1 I C2 .
24I C3 C1 C5 .
24I H3 C3 . .
24I C5 C3 H5 .
24I H5 C5 . .
24I C2 C1 C4 .
24I H2 C2 . .
24I C4 C2 C8 .
24I HA C4 . .
24I C8 C4 C6 .
24I C6 C8 P1 .
24I H6C1 C6 . .
24I H6C2 C6 . .
24I P1 C6 C7 .
24I O1 P1 . .
24I O2 P1 H20 .
24I H20 O2 . .
24I C7 P1 C10 .
24I H7C1 C7 . .
24I H7C2 C7 . .
24I C10 C7 C12 .
24I H10 C10 . .
24I C9 C10 O4 .
24I O3 C9 . .
24I O4 C9 . .
24I C12 C10 C13 .
24I H121 C12 . .
24I H122 C12 . .
24I C13 C12 C14 .
24I H131 C13 . .
24I H132 C13 . .
24I C14 C13 O6 .
24I O5 C14 . .
24I O6 C14 . END
24I C8 C5 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
24I O5 C14 deloc 1.250 0.020
24I O6 C14 deloc 1.250 0.020
24I C14 C13 single 1.510 0.020
24I C13 C12 single 1.524 0.020
24I H131 C13 single 1.092 0.020
24I H132 C13 single 1.092 0.020
24I C12 C10 single 1.524 0.020
24I H121 C12 single 1.092 0.020
24I H122 C12 single 1.092 0.020
24I C9 C10 single 1.500 0.020
24I C10 C7 single 1.524 0.020
24I H10 C10 single 1.099 0.020
24I O4 C9 deloc 1.250 0.020
24I O3 C9 deloc 1.250 0.020
24I C7 P1 single 1.812 0.020
24I H7C1 C7 single 1.092 0.020
24I H7C2 C7 single 1.092 0.020
24I O1 P1 double 1.480 0.020
24I O2 P1 single 1.610 0.020
24I P1 C6 single 1.812 0.020
24I H20 O2 single 0.967 0.020
24I C6 C8 single 1.511 0.020
24I H6C1 C6 single 1.092 0.020
24I H6C2 C6 single 1.092 0.020
24I C8 C5 double 1.390 0.020
24I C8 C4 single 1.390 0.020
24I C5 C3 single 1.390 0.020
24I H5 C5 single 1.083 0.020
24I C3 C1 double 1.390 0.020
24I H3 C3 single 1.083 0.020
24I C4 C2 double 1.390 0.020
24I HA C4 single 1.083 0.020
24I C2 C1 single 1.390 0.020
24I H2 C2 single 1.083 0.020
24I C1 I single 2.090 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
24I I C1 C3 120.000 3.000
24I I C1 C2 120.000 3.000
24I C3 C1 C2 120.000 3.000
24I C1 C3 H3 120.000 3.000
24I C1 C3 C5 120.000 3.000
24I H3 C3 C5 120.000 3.000
24I C3 C5 H5 120.000 3.000
24I C3 C5 C8 120.000 3.000
24I H5 C5 C8 120.000 3.000
24I C1 C2 H2 120.000 3.000
24I C1 C2 C4 120.000 3.000
24I H2 C2 C4 120.000 3.000
24I C2 C4 HA 120.000 3.000
24I C2 C4 C8 120.000 3.000
24I HA C4 C8 120.000 3.000
24I C4 C8 C6 120.000 3.000
24I C4 C8 C5 120.000 3.000
24I C6 C8 C5 120.000 3.000
24I C8 C6 H6C1 109.470 3.000
24I C8 C6 H6C2 109.470 3.000
24I C8 C6 P1 109.500 3.000
24I H6C1 C6 H6C2 107.900 3.000
24I H6C1 C6 P1 109.500 3.000
24I H6C2 C6 P1 109.500 3.000
24I C6 P1 O1 109.500 3.000
24I C6 P1 O2 109.500 3.000
24I C6 P1 C7 109.500 3.000
24I O1 P1 O2 109.500 3.000
24I O1 P1 C7 109.500 3.000
24I O2 P1 C7 109.500 3.000
24I P1 O2 H20 120.000 3.000
24I P1 C7 H7C1 109.500 3.000
24I P1 C7 H7C2 109.500 3.000
24I P1 C7 C10 109.500 3.000
24I H7C1 C7 H7C2 107.900 3.000
24I H7C1 C7 C10 109.470 3.000
24I H7C2 C7 C10 109.470 3.000
24I C7 C10 H10 108.340 3.000
24I C7 C10 C9 109.470 3.000
24I C7 C10 C12 109.470 3.000
24I H10 C10 C9 108.810 3.000
24I H10 C10 C12 108.340 3.000
24I C9 C10 C12 109.470 3.000
24I C10 C9 O3 118.500 3.000
24I C10 C9 O4 118.500 3.000
24I O3 C9 O4 123.000 3.000
24I C10 C12 H121 109.470 3.000
24I C10 C12 H122 109.470 3.000
24I C10 C12 C13 111.000 3.000
24I H121 C12 H122 107.900 3.000
24I H121 C12 C13 109.470 3.000
24I H122 C12 C13 109.470 3.000
24I C12 C13 H131 109.470 3.000
24I C12 C13 H132 109.470 3.000
24I C12 C13 C14 109.470 3.000
24I H131 C13 H132 107.900 3.000
24I H131 C13 C14 109.470 3.000
24I H132 C13 C14 109.470 3.000
24I C13 C14 O5 118.500 3.000
24I C13 C14 O6 118.500 3.000
24I O5 C14 O6 123.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
24I CONST_1 I C1 C3 C5 180.000 0.000 0
24I CONST_2 C1 C3 C5 C8 0.000 0.000 0
24I CONST_3 I C1 C2 C4 180.000 0.000 0
24I CONST_4 C1 C2 C4 C8 0.000 0.000 0
24I CONST_5 C2 C4 C8 C6 180.000 0.000 0
24I CONST_6 C4 C8 C5 C3 0.000 0.000 0
24I var_1 C4 C8 C6 P1 -90.254 20.000 2
24I var_2 C8 C6 P1 C7 174.961 20.000 1
24I var_3 C6 P1 O2 H20 -59.964 20.000 1
24I var_4 C6 P1 C7 C10 -175.021 20.000 1
24I var_5 P1 C7 C10 C12 164.979 20.000 3
24I var_6 C7 C10 C9 O4 60.016 20.000 3
24I var_7 C7 C10 C12 C13 -175.012 20.000 3
24I var_8 C10 C12 C13 C14 -179.962 20.000 3
24I var_9 C12 C13 C14 O6 -179.982 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
24I chir_01 C10 C12 C9 C7 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
24I plan-1 C14 0.020
24I plan-1 O5 0.020
24I plan-1 O6 0.020
24I plan-1 C13 0.020
24I plan-2 C9 0.020
24I plan-2 C10 0.020
24I plan-2 O4 0.020
24I plan-2 O3 0.020
24I plan-3 C8 0.020
24I plan-3 C6 0.020
24I plan-3 C5 0.020
24I plan-3 C4 0.020
24I plan-3 C3 0.020
24I plan-3 C2 0.020
24I plan-3 C1 0.020
24I plan-3 H5 0.020
24I plan-3 H3 0.020
24I plan-3 HA 0.020
24I plan-3 H2 0.020
24I plan-3 I 0.020
# ------------------------------------------------------
|
